4-(3,3-diphenylpropylamino)cinnoline-3-carbonitrile (MQ0) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.1
Number of clusters	22
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.6259
ΔG_strain (kcal/mol)	0.7959

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	2462	0	1.3973
2	2182	0.0714	2.7698
3	1504	0.2918	2.7727
4	1439	0.3180	2.0996
5	893	0.6005	1.744
6	642	0.7959	1.2442
7	637	0.8006	2.1492

3D View